tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate

C29H34N8O5 — CID 145331321

IUPACtert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2[nH]c(=O)c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c2n1
InChIInChI=1S/C29H34N8O5/c1-29(2,3)42-28(40)31-18-7-6-8-20(15-18)37-24-22(32-25(38)26(37)39)17-30-27(34-24)33-21-10-9-19(16-23(21)41-5)36-13-11-35(4)12-14-36/h6-10,15-17H,11-14H2,1-5H3,(H,31,40)(H,32,38)(H,30,33,34)
InChIKeyWAYQLBDUOHJDSQ-UHFFFAOYSA-N
MW574.64 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate

tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate (PubChem CID 145331321) has the molecular formula C29H34N8O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
PubChem CID145331321
Molecular FormulaC29H34N8O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Nametert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2[nH]c(=O)c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c2n1
InChIInChI=1S/C29H34N8O5/c1-29(2,3)42-28(40)31-18-7-6-8-20(15-18)37-24-22(32-25(38)26(37)39)17-30-27(34-24)33-21-10-9-19(16-23(21)41-5)36-13-11-35(4)12-14-36/h6-10,15-17H,11-14H2,1-5H3,(H,31,40)(H,32,38)(H,30,33,34)
InChIKeyWAYQLBDUOHJDSQ-UHFFFAOYSA-N
XLogP3.32
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982
N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445099
N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
CID 145356544
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 166090812
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one
CID 145360621
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate (CID 145331321) is tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2[nH]c(=O)c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c2n1.
What is the InChIKey of tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate?
The InChIKey is WAYQLBDUOHJDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O5/c1-29(2,3)42-28(40)31-18-7-6-8-20(15-18)37-24-22(32-25(38)26(37)39)17-30-27(34-24)33-21-10-9-19(16-23(21)41-5)36-13-11-35(4)12-14-36/h6-10,15-17H,11-14H2,1-5H3,(H,31,40)(H,32,38)(H,30,33,34).
What are the key properties of tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate?
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate has a molecular weight of 574.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate is sourced from PubChem (CID 145331321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).